[2-nitro-5-propoxy-4-(trifluoromethyl)phenyl]carbamic acid

C11H11F3N2O5 — CID 22317441

IUPAC[2-nitro-5-propoxy-4-(trifluoromethyl)phenyl]carbamic acid
SMILESCCCOc1cc(NC(=O)O)c([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C11H11F3N2O5/c1-2-3-21-9-5-7(15-10(17)18)8(16(19)20)4-6(9)11(12,13)14/h4-5,15H,2-3H2,1H3,(H,17,18)
InChIKeyWUFZGYYKSURKAS-UHFFFAOYSA-N
MW308.21 g/mol
LogP3.49
Rot. Bonds5

About [2-nitro-5-propoxy-4-(trifluoromethyl)phenyl]carbamic acid

[2-nitro-5-propoxy-4-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 22317441) has the molecular formula C11H11F3N2O5 and a molecular weight of 308.21 g/mol. Its IUPAC name is [2-nitro-5-propoxy-4-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[2-nitro-5-propoxy-4-(trifluoromethyl)phenyl]carbamic acid
PubChem CID22317441
Molecular FormulaC11H11F3N2O5
Molecular Weight308.21 g/mol
Exact Mass308.06
IUPAC Name[2-nitro-5-propoxy-4-(trifluoromethyl)phenyl]carbamic acid
SMILESCCCOc1cc(NC(=O)O)c([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C11H11F3N2O5/c1-2-3-21-9-5-7(15-10(17)18)8(16(19)20)4-6(9)11(12,13)14/h4-5,15H,2-3H2,1H3,(H,17,18)
InChIKeyWUFZGYYKSURKAS-UHFFFAOYSA-N
XLogP3.49
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-nitro-5-propoxy-4-(trifluoromethyl)phenyl]carbamic acid?
The IUPAC name of [2-nitro-5-propoxy-4-(trifluoromethyl)phenyl]carbamic acid (CID 22317441) is [2-nitro-5-propoxy-4-(trifluoromethyl)phenyl]carbamic acid.
What is the SMILES notation for [2-nitro-5-propoxy-4-(trifluoromethyl)phenyl]carbamic acid?
The canonical SMILES for [2-nitro-5-propoxy-4-(trifluoromethyl)phenyl]carbamic acid is CCCOc1cc(NC(=O)O)c([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [2-nitro-5-propoxy-4-(trifluoromethyl)phenyl]carbamic acid?
The InChIKey is WUFZGYYKSURKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O5/c1-2-3-21-9-5-7(15-10(17)18)8(16(19)20)4-6(9)11(12,13)14/h4-5,15H,2-3H2,1H3,(H,17,18).
What are the key properties of [2-nitro-5-propoxy-4-(trifluoromethyl)phenyl]carbamic acid?
[2-nitro-5-propoxy-4-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 308.21 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-5-propoxy-4-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 22317441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).